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4-(3-nitrophenyl)-4H-isoquinolin-1-one

E3L051911
Internal ID: BDB051911
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051911/BDB051911.sdf
Basic Properties
Compound ID
E3L051911
Internal ID
BDB051911
Molecular formula
C15H10N2O3
Molecular weight
266.256000
Exact mass
266.069142
XLogP
2.9513
TPSA
72.5700
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SIQKZALWNAQCFX-UHFFFAOYSA-N
SMILES
O=C1N=CC(c2cccc([N+](=O)[O-])c2)c2ccccc21
Aliases
BDBM50311456 (preferred) 4-(3-nitrophenyl)-4H-isoquinolin-1-one (source_name) BDBM50311456 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311456 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311456 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID145956646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N=CC(c2cccc([N+](=O)[O-])c2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051911/BDB051911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051911/BDB051911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051911/BDB051911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051911/BDB051911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051911/BDB051911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311456 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1